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Doping SnO<inf>2</inf> crystal with increasing concentrations of Zn and Sb atoms: A quantum chemical analysis

Abstract:

Density functional theory (DFT) methodology was used to analyze the changes upon the physical properties of SnO2 crystal as it is doped with increasing concentrations of Zn and Sb impurities. The dopant concentrations exploited here are 3.13 mol%, 6.25 mol%, and 9.38 mol%, in which Zn/Sb impurities replaced Sn host atoms in the crystalline lattice. To attain an adequate description of the intrinsic properties of the crystal, an oxygen deficiency (observed in pure SnO2 experimental samples) was included within the supercell; such a defect could impact structural, electrical and electronic properties of the material. In this article, special attention was devoted to (i) energy gap modulations, (ii) electrical properties (isolator, n-type or p-type conductive), and (iii) magnetic properties. Our results indicate that tin dioxide may be a good candidate to replace indium-based transparent conductive oxides owing to its intrinsic n-type conductivity (which can be easily empowered throughout doping), and the possibility of to attain p-type conductivity, mandatory for the ultimate realization of fully transparent electronics.